104 Publications (Page 2 of 5)
2019
Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH3)4@12NH3, M = Li, Be+, B2.
Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos
The journal of physical chemistry. A, November 6, 2019. | Journal Article
 
Carbon monoxide activation by atomic thorium: ground and excited state reaction pathways.
Ariyarathna, Isuru R and Miliordos, Evangelos
Physical chemistry chemical physics : PCCP, November 5, 2019. | Journal Article
 
Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX) n = 1–4 (M = Li, Na) and their dimers
Ariyarathna, Isuru R and Miliordos, Evangelos
Journal of Computational Chemistry, vol. 40, (no. 13), pp. 1351, May 15, 2019. | Journal Article
 
Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)
Ariyarathna, Isuru R and Miliordos, Evangelos
Journal of Computational Chemistry, vol. 40, (no. 19), pp. 1751, July 15, 2019. | Journal Article
 
Electronic and structural features of octa-coordinated yttrium-ammonia complexes: the first neutral solvated electron precursor with eight ligands and three outer electronsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07663d
Almeida, Nuno M. S and Miliordos, Evangelos
(no. 13), pp. 714, 20190327. | Journal Article
 
“Hypervalency” and the chemical bond
Kalemos, Apostolos⋅Ariyarathna, Isuru R⋅Khan, Shahriar N⋅Miliordos, Evangelos and Mavridis, Aristides
Computational and Theoretical Chemistry, vol. 1153, pp. 74, 2019-04-01. | Journal Article
 
Metal-Free Activation of N2 by Persistent Carbene Pairs: An Ab Initio Investigation
Khan, Shahriar N⋅Kalemos, Apostolos and Miliordos, Evangelos
The Journal of Physical Chemistry C, vol. 123, (no. 35), pp. 21553, 2019-09-05. | Journal Article
 
Methane to Methanol Conversion Facilitated by Transition Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3.
Khan, Shahriar N and Miliordos, Evangelos
The journal of physical chemistry. A, June 11, 2019. | Journal Article
 
O–H and C–H Bond Activations of Water and Methane by RuO2+ and (NH3)RuO2+: Ground and Excited States
Almeida, Nuno M. S⋅Ariyarathna, Isuru R and Miliordos, Evangelos
The Journal of Physical Chemistry A, vol. 123, (no. 43), pp. 9344, 2019-10-31. | Journal Article
 
Quantum chemical calculations on NbO and its reaction with methane: ground and excited electronic states
Claveau, Emily E and Miliordos, Evangelos
Physical Chemistry Chemical Physics, 2019-00-00. | Journal Article
 
Selective Activation of the C−H Bond in Methane by Single Platinum Atomic Anions
Liu, Gaoxiang⋅Zhu, Zhaoguo⋅Ciborowski, Sandra M⋅Ariyarathna, Isuru R⋅Miliordos, Evangelos and Bowen, Kit H
Angewandte Chemie International Edition, vol. 58, (no. 23), pp. 7777, June 3, 2019. | Journal Article
 
Stability and Electronic Features of Calcium Hexa-, Hepta-, and Octa-Coordinated Ammonia Complexes: A First-Principles Study
Ariyarathna, Isuru R⋅Almeida, Nuno M S and Miliordos, Evangelos
The journal of physical chemistry. A, vol. 123, (no. 31), pp. 6750, 2019-Aug-08. | Journal Article
 
Superatomic nature of alkaline earth metal–water complexes: the cases of Be(H2O)0,+4 and Mg(H2O)0,+6
Ariyarathna, Isuru R and Miliordos, Evangelos
Physical Chemistry Chemical Physics, vol. 21, (no. 28), pp. 15870, 2019-07-17. | Journal Article
 
Superatomic nature of alkaline earth metal-water complexes: the cases of Be(H2O)0,+4 and Mg(H2O)0,+6Electronic supplementary information (ESI) available. See DOI: 10.1039/c9cp01897b
Ariyarathna, Isuru R and Miliordos, Evangelos
(no. 28), pp. 1587, 20190717. | Journal Article
 
The interaction-induced dipole of H 2 -H: New ab initio results and spherical tensor analysis
Lee, Hua-Kuang⋅Li, Xiaoping⋅Miliordos, Evangelos and Hunt, Katharine L C
The Journal of chemical physics, vol. 150, (no. 20), pp. 204307, 2019-May-28. | Journal Article
 
The interaction-induced dipole of H2-H: New ab initio results and spherical tensor analysis.
Lee, Hua-Kuang⋅Li, Xiaoping⋅Miliordos, Evangelos and Hunt, Katharine L C
The Journal of chemical physics, vol. 150, (no. 20), pp. 204307, May 28, 2019. | Journal Article
 
Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6
Almeida, Nuno M. S⋅Almeida, Nuno M. S⋅Almeida, Nuno M. S.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos
Physical Chemistry Chemical Physics, 2019-00-00. | Journal Article
 
Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6Electronic supplementary information (ESI) available: Fig. S1 depicts the active orbitals. Optimal geometries and harmonic vibrational frequencies, are listed in Tables S1-S6. P3+ electron binding energies are given in Tables S7-S14. Table S15 lists adiabatic electron binding energies and Table S16 lists absolute energies for all optimal C2v and C1 structures. See DOI: 10.1039/c8cp07420h
Almeida, Nuno M. S⋅Almeida, Nuno M. S⋅Paw owski, Filip⋅Paw owski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos and Miliordos, Evangelos
(no. 13), pp. 797, 20190327. | Journal Article
2018
Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO 0
Almeida, Nuno M S⋅Ariyarathna, Isuru R and Miliordos, Evangelos
Physical chemistry chemical physics : PCCP, 2018-May-16. | Journal Article
 
Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,−Electronic supplementary information (ESI) available.
Almeida, Nuno M⋅Ariyarathna, Isuru R and Miliordos, Evangelos
Physical chemistry chemical physics, vol. 2, (no. 21), pp. 14578-14586, May 30, 2018. | Journal Article
 
Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activation
Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Miliordos, Evangelos and Miliordos, Evangelos
Physical chemistry chemical physics : PCCP, vol. 20, (no. 17), pp. 12287, 2018-May-07. | Journal Article
 
Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activationElectronic supplementary information (ESI) available.
Ariyarathna, Isuru R and Miliordos, Evangelos
Physical chemistry chemical physics, vol. 2, (no. 17), pp. 12278-12287, May 3, 2018. | Journal Article
 
Aufbau rules for solvated electron precursors: Be(NH3)40,± complexes and beyond
Ariyarathna, I. R⋅Khan, S. N⋅Pawłowski, F.⋅Ortiz, J. V and Miliordos, E
Journal of Physical Chemistry Letters, vol. 9, pp. 84, 2018. | Journal Article
 
Aufbau Rules for Solvated Electron Precursors: Be(NH3)4 0,± Complexes and Beyond
Ariyarathna, Isuru R.⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Khan, Shahriar N⋅Khan, Shahriar N⋅Khan, Shahriar N.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos
The Journal of Physical Chemistry Letters, vol. 9, (no. 1), pp. 88, 20180104. | Journal Article
 
Communication: Water activation and splitting by single metal-atom anions
Liu, Gaoxiang⋅Miliordos, Evangelos⋅Ciborowski, Sandra M⋅Tschurl, Martin⋅Boesl, Ulrich⋅Heiz, Ulrich⋅Zhang, Xinxing⋅Xantheas, Sotiris S and Bowen, Kit
The Journal of Chemical Physics, vol. 149, (no. 22), pp. 221101, 20181214. | Journal Article